I've been running an SCF calculation for a free Ni system on High performance cluster. The job runs fine with processors 7 or less but it always leads to segmentation fault if the no of processors exceeds 7. The job takes 4-5 days for the run. I think the problem is in the definition of cell parameters in the input file. Its a free lattice. I have taken the cell parameters as :- 22.6 0 0 0 11.3 0 0 0 1 and the extreme positions of the atoms in the model are :- 0 0 0 21.15282 0 0 0 10.020 0 Its a single layer model. So along Z direction, its one atom thick layer. Every dimension is in Angsrtom. What should be the cell parameters for the model ?
Thank You for hearing my problem Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India.
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